Hi Doug
You can add new setting in the file SGCOM5.CPP where entries are in the form
of computer adapted symbols by Uri Shmueli, Acta Cryst. (1984). A40,
559-567.
I am probably wrong but my guess for F12/d1 is
FMCI1A000P2D003
where I used the a+b face-diagonal rotation matrix of 2D, consistency of the
rotation operators are checked.
The ICSD prvides a means of obtaining the equivalent positions thus you can
check if the string generated equivalent positions matches the ICSD
equivalent positions; this check is useful especially as a lot of symmetry
is redundant.
Thus if your CIF file has equivalent positions then the job is easy.
If not then not so easy. For example, in the ICSD you will find two
distinctly different sets of equivalent positions for A12/a1 with one of
them being the standard setting.
Contact me off the list if the CIF has equivalent positions.
cheers
alan
-----Original Message-----
From: Allen, Douglas R. [mailto:[EMAIL PROTECTED]
Sent: Saturday, 3 February 2007 8:02 AM
To: rietveld_l@ill.fr
Subject: CIF for Pyrrhotite 4C
Can anyone help me with a CIF file for Pyrrhotite 4C. The CIF output
from ICSD #42491 gives SG 15 setting F12/d1 which is not recognized by
TOPAS. I found an entry in the ICDD database from the Linus Pauling
file which shows the setting A12/A1 but when the CIF file is exported
the same unrecognizable F12/d1 appears. How can I convert this CIF file
to something that does not crash TOPAS.
Doug Allen
Phelps Dodge Process Technology Center
This email and any files transmitted with it are confidential and intended
solely for the use of the individual or entity to whom they are addressed.
If you have received this email in error please notify the system manager.
This message contains confidential information and is intended only for the
individual named. If you are not the named addressee you should not
disseminate, distribute or copy this e-mail.
Este mensaje (incluyendo los archivos adjuntos) esta dirigido solo al
receptor senalado y puede contener informacion de caracter privilegiada,
privada o confidencial. Si usted no es el receptor senalado o bien ha
recibido este mensaje por error, por favor notifique inmediatamente al
remitente y elimine el mensaje original. Cualquier otro uso de este mensaje
de correo electronico esta prohibido.
